MMsINC Database Search


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MMsINC code: MMs02273732

Type: Neutral
Formula: C₁₈H₂₀N₄O₄

SMILES:

O=C(Nc1ccccc1)c1cccc(C(=O)NCCN(C)C)c1[N+](=O)[O-]

InChI:

InChI=1/C18H20N4O4/c1-21(2)12-11-19-17(23)14-9-6-10-15(16(14)22(25)26)18(24)20-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7577 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -4.18912	SlogP: 2.1385	Reactive groups: 0

Topological Properties
Globularity: 0.0143718	Sterimol/B1: 2.76709	Sterimol/B2: 3.62697	Sterimol/B3: 4.6613
Sterimol/B4: 4.71299	Sterimol/L: 20.7134

Surface and Volume Properties
Accessible surface: 628.013	Positive charged surface: 396.671	Negative charged surface: 231.342	Volume: 333.125
Hydrophobic surface: 501.628	Hydrophilic surface: 126.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02273733
NCID-ZINC01627731